(1S,2S,3S,5S)-5-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)-3-(benzyloxy)-2-(benzyloxymethyl)cyclopentanol - CAS 142217-77-4
Catalog: |
BB009323 |
Product Name: |
(1S,2S,3S,5S)-5-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)-3-(benzyloxy)-2-(benzyloxymethyl)cyclopentanol |
CAS: |
142217-77-4 |
Synonyms: |
Entecavir Intermediate IV |
IUPAC Name: | (1S,2S,3S,5S)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol |
Description: | (1S,2S,3S,5S)-5-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)-3-(benzyloxy)-2-(benzyloxymethyl)cyclopentanol (CAS# 142217-77-4) is a useful research chemical compound. |
Molecular Weight: | 551.64 |
Molecular Formula: | C32H33N5O4 |
Canonical SMILES: | C1C(C(C(C1OCC2=CC=CC=C2)COCC3=CC=CC=C3)O)N4C=NC5=C4N=C(N=C5OCC6=CC=CC=C6)N |
InChI: | InChI=1S/C32H33N5O4/c33-32-35-30-28(31(36-32)41-19-24-14-8-3-9-15-24)34-21-37(30)26-16-27(40-18-23-12-6-2-7-13-23)25(29(26)38)20-39-17-22-10-4-1-5-11-22/h1-15,21,25-27,29,38H,16-20H2,(H2,33,35,36)/t25-,26+,27+,29+/m1/s1 |
InChI Key: | SYPCZZWUNIHLBU-COROXYKFSA-N |
Boiling Point: | 780.5 °C at 760 mmHg |
Purity: | 95 % |
Density: | 1.33 g/cm3 |
LogP: | 5.29280 |
Publication Number | Title | Priority Date |
US-2020255390-A1 | Entecavir intermediate, synthetic method thereof and synthetic method for entecavir | 20171026 |
US-11046663-B2 | Entecavir intermediate, synthetic method thereof and synthetic method for entecavir | 20171026 |
CN-107513065-B | Preparation method of entecavir intermediate IV | 20170803 |
AU-2013257951-A1 | Use of compounds for the treatment of pain | 20120511 |
EP-2846788-A1 | Use of compounds for the treatment of pain | 20120511 |
Complexity: | 775 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 4 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 551.25325455 |
Formal Charge: | 0 |
Heavy Atom Count: | 41 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 551.25325455 |
Rotatable Bond Count: | 11 |
Topological Polar Surface Area: | 118 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4 |
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